CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06828 (6138)

Formula C₁₄H₁₄N₂O

MW 226.28

InChIKey NSZDJRLPCLOQAM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 17

Number_Rings 3

Number_Bonds 33

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.35

logP 3.0484

PSA 29.95

MR 68.3707

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 42.25465

PM7_Total_Energy_ev -2574.63986

PM7_Electronic_Energy_ev -16344.13916

PM7_Dipole_Debye 3.94051

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.438

PM7_LUMO_Energy_ev -0.253

PM7_COSMO_Area_square_ang 265

PM7_COSMO_Volue_cubic_ang 279.79

PM7_Electron_Affinity_ev 0.253

PM7_Ionization_Energy_ev 8.438

PM7_Energy_Gap_ev 8.185

PM7_Global_Hardness_ev 4.0925

PM7_Global_Softness_ev 0.24434941967012827

PM7_Chemical_Potential_ev -4.3455

PM7_Electronigativity_ev 4.3455

PM7_Back_Donation_Energy_ev -1.023125

PM7_Electrophilicity_ev 2.3070702810018324

OPENEYE_Name 5-(2-pyrrol-1-ylethoxy)-1~{H}-indole

SMILES c1ccn(c1)CCOc2ccc3c(c2)cc[nH]3

Canonical_SMILES c1[nH]c2c(c1)cc(cc2)OCCn1cccc1

InChI 1/C14H14N2O/c1-2-8-16(7-1)9-10-17-13-3-4-14-12(11-13)5-6-15-14/h1-8,11,15H,9-10H2

InChI_3D 1S/C14H14N2O/c1-2-8-16(7-1)9-10-17-13-3-4-14-12(11-13)5-6-15-14/h1-8,11,15H,9-10H2

AuxInfo 1/0/N:1,2,4,3,5,9,7,8,13,14,6,10,12,11,15,16,17/E:(1,2)(7,8)/rA:31nCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHH/rB:s1;;d3;;;d1;d2;d5;s5s6;s3d10;s4d6;;s13;s9s11;s7s8s13;s12s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s14;s14;s15;/rC:-1.3619,-5.0438,0;-.3604,-5.0439,0;.868,1.5138,0;0,1.0058,0;2.6938,-.3125,0;.868,-.4978,0;-1.6683,-4.092,0;-.0485,-4.0921,0;3.2858,.5023,0;1.736,-.0012,0;1.736,1.0058,0;;-.8624,-2.5012,0;-.8639,-1.5013,0;2.6938,1.3169,0;-.861,-3.5012,0;-.8653,-.5013,0;-1.6563,-5.4479,0;-.067,-5.4488,0;.868,2.0138,0;-.4337,1.2545,0;2.8483,-.788,0;.8677,-.9978,0;-2.1439,-3.9376,0;.4272,-3.9383,0;3.7858,.5023,0;-.3624,-2.5005,0;-1.3624,-2.502,0;-1.3639,-1.502,0;-.3639,-1.5005,0;2.8483,1.7924,0;

Duplicates DB06828

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06828.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06828.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06828.sdf

Formula	C₁₄H₁₄N₂O
MW	226.28
InChIKey	NSZDJRLPCLOQAM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	17
Number_Rings	3
Number_Bonds	33
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.35
logP	3.0484
PSA	29.95
MR	68.3707
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	42.25465
PM7_Total_Energy_ev	-2574.63986
PM7_Electronic_Energy_ev	-16344.13916
PM7_Dipole_Debye	3.94051
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.438
PM7_LUMO_Energy_ev	-0.253
PM7_COSMO_Area_square_ang	265
PM7_COSMO_Volue_cubic_ang	279.79
PM7_Electron_Affinity_ev	0.253
PM7_Ionization_Energy_ev	8.438
PM7_Energy_Gap_ev	8.185
PM7_Global_Hardness_ev	4.0925
PM7_Global_Softness_ev	0.24434941967012827
PM7_Chemical_Potential_ev	-4.3455
PM7_Electronigativity_ev	4.3455
PM7_Back_Donation_Energy_ev	-1.023125
PM7_Electrophilicity_ev	2.3070702810018324
OPENEYE_Name	5-(2-pyrrol-1-ylethoxy)-1~{H}-indole
SMILES	c1ccn(c1)CCOc2ccc3c(c2)cc[nH]3
Canonical_SMILES	c1[nH]c2c(c1)cc(cc2)OCCn1cccc1
InChI	1/C14H14N2O/c1-2-8-16(7-1)9-10-17-13-3-4-14-12(11-13)5-6-15-14/h1-8,11,15H,9-10H2
InChI_3D	1S/C14H14N2O/c1-2-8-16(7-1)9-10-17-13-3-4-14-12(11-13)5-6-15-14/h1-8,11,15H,9-10H2
AuxInfo	1/0/N:1,2,4,3,5,9,7,8,13,14,6,10,12,11,15,16,17/E:(1,2)(7,8)/rA:31nCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHH/rB:s1;;d3;;;d1;d2;d5;s5s6;s3d10;s4d6;;s13;s9s11;s7s8s13;s12s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s14;s14;s15;/rC:-1.3619,-5.0438,0;-.3604,-5.0439,0;.868,1.5138,0;0,1.0058,0;2.6938,-.3125,0;.868,-.4978,0;-1.6683,-4.092,0;-.0485,-4.0921,0;3.2858,.5023,0;1.736,-.0012,0;1.736,1.0058,0;;-.8624,-2.5012,0;-.8639,-1.5013,0;2.6938,1.3169,0;-.861,-3.5012,0;-.8653,-.5013,0;-1.6563,-5.4479,0;-.067,-5.4488,0;.868,2.0138,0;-.4337,1.2545,0;2.8483,-.788,0;.8677,-.9978,0;-2.1439,-3.9376,0;.4272,-3.9383,0;3.7858,.5023,0;-.3624,-2.5005,0;-1.3624,-2.502,0;-1.3639,-1.502,0;-.3639,-1.5005,0;2.8483,1.7924,0;
Duplicates	DB06828
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06828.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06828.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06828.sdf